[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

C33H44N4O7S — CID 70331080

IUPAC[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC1(C)CN(C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCCCC(=O)N3C2)Cc2ccccc21
InChIInChI=1S/C33H44N4O7S/c1-32(2)21-36(19-22-11-9-10-13-26(22)32)31(41)44-24-17-27-29(39)34-33(30(40)35-45(42,43)25-15-16-25)18-23(33)12-7-5-3-4-6-8-14-28(38)37(27)20-24/h7,9-13,23-25,27H,3-6,8,14-21H2,1-2H3,(H,34,39)(H,35,40)/b12-7-/t23-,24-,27+,33-/m1/s1
InChIKeySOEWWDCMYMCOEA-KWGWBWMPSA-N
MW640.80 g/mol
LogP3.28
Rot. Bonds4

About [(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 70331080) has the molecular formula C33H44N4O7S and a molecular weight of 640.80 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID70331080
Molecular FormulaC33H44N4O7S
Molecular Weight640.80 g/mol
Exact Mass640.29
IUPAC Name[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC1(C)CN(C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCCCC(=O)N3C2)Cc2ccccc21
InChIInChI=1S/C33H44N4O7S/c1-32(2)21-36(19-22-11-9-10-13-26(22)32)31(41)44-24-17-27-29(39)34-33(30(40)35-45(42,43)25-15-16-25)18-23(33)12-7-5-3-4-6-8-14-28(38)37(27)20-24/h7,9-13,23-25,27H,3-6,8,14-21H2,1-2H3,(H,34,39)(H,35,40)/b12-7-/t23-,24-,27+,33-/m1/s1
InChIKeySOEWWDCMYMCOEA-KWGWBWMPSA-N
XLogP3.28
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.80
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate with MolForge

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Related Compounds

[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(oxan-4-yloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 90981443
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 121382271
(1S,4R,6S,16S,20R)-20-(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)oxy-16-[(2-methylpropan-2-yl)oxycarbonylamino]-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-ene-4-carboxylic acid
CID 90992443
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91341732
[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 173464942
[(1S,4R,6S,14S,18R)-14-(cyclobutylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91572563
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91466827
(1S,4R,6S,7Z,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 163694629
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-methylcyclopropyl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68911833
[(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-(1,3-difluoropropan-2-yloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68859268
[(1S,4R,6R,7Z,14S,18R)-14-(cyclopropylmethylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554437
[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554154

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of [(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (CID 70331080) is [(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for [(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for [(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is CC1(C)CN(C(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCCCC(=O)N3C2)Cc2ccccc21.
What is the InChIKey of [(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is SOEWWDCMYMCOEA-KWGWBWMPSA-N. The full InChI is InChI=1S/C33H44N4O7S/c1-32(2)21-36(19-22-11-9-10-13-26(22)32)31(41)44-24-17-27-29(39)34-33(30(40)35-45(42,43)25-15-16-25)18-23(33)12-7-5-3-4-6-8-14-28(38)37(27)20-24/h7,9-13,23-25,27H,3-6,8,14-21H2,1-2H3,(H,34,39)(H,35,40)/b12-7-/t23-,24-,27+,33-/m1/s1.
What are the key properties of [(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
[(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 70331080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).